PUBCHEM-ZINC01999514

MMsINC code: MMs02841894

• Type: Ionized
• Formula: C₅H₆O₄S-2
• SMILES: S(CCC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2

Potential Energy
Epot(MMFF94)=26.2012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.165 g/mol
• logS: -0.97692
• SlogP: -2.3905
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689513
• Sterimol/B1: 2.4553
• Sterimol/B2: 2.95079
• Sterimol/B3: 2.95338
• Sterimol/B4: 3.92396
• Sterimol/L: 11.8481

Surface and Volume Properties

• Accessible surface: 327.261
• Positive charged surface: 138.189
• Negative charged surface: 189.072
• Volume: 130.875
• Hydrophobic surface: 103.892
• Hydrophilic surface: 223.369

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1